1-(3-hydroxyazetidin-1-yl)-3-(4-methoxyphenyl)-3-phenylpropan-1-one

• ChemBase编号: 780265
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(C(=O)CC(c2ccc(cc2)OC)c2ccccc2)CC(C1)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N1CC(C1)O
• InChI: InChI=1S/C19H21NO3/c1-23-17-9-7-15(8-10-17)18(14-5-3-2-4-6-14)11-19(22)20-12-16(21)13-20/h2-10,16,18,21H,11-13H2,1H3
• InChIKey: VWIBOHKSXIXYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyazetidin-1-yl)-3-(4-methoxyphenyl)-3-phenylpropan-1-one
• IUPAC传统名: 1-(3-hydroxyazetidin-1-yl)-3-(4-methoxyphenyl)-3-phenylpropan-1-one
• 别名: 1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.755848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1572642
• LogD (pH = 7.4): 2.1572642
• Log P: 2.1572642
• 摩尔折射率: 88.6825 cm^3
• 极化性: 34.583576 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.43
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5